![CAS 1206802-27-8 [1,1′:2′,1”-Terphenyl]-4,4”-dicarboxylic acid, 3′,6′-dibromo-4′,5′-bis(4-carboxyphenyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1206802-27-8.gif)
CAS RN: 1206802-27-8
[1,1′:2′,1”-Terphenyl]-4,4”-dicarboxylic acid, 3′,6′-dibromo-4′,5′-bis(4-carboxyphenyl)-
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251101 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1206802-27-8
- Purity/Analytical Methods: >99.0%
1206802-27-8 / 4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid
3',6'-Dibromo-4',5'-bis(4-carboxyphenyl)-[1,1':2',1''-terphenyl]-4,4''-dicarboxylic acid | 1,4-Dibromo-2,3,5,6-tetrakis(4-carboxyphenyl)benzene | 4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid
Basic Information
CAS
1206802-27-8
Multi CAS
No
Molecular Formula
C34H20Br2O8
Molecular Weight
716.300000
Exact Mass
715.950440
SMILES
C1=CC(=CC=C1C2=C(C(=C(C(=C2Br)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)Br)C5=CC=C(C=C5)C(=O)O)C(=O)O
InChI
InChI=1S/C34H20Br2O8/c35-29-25(17-1-9-21(10-2-17)31(37)38)26(18-3-11-22(12-4-18)32(39)40)30(36)28(20-7-15-24(16-8-20)34(43)44)27(29)19-5-13-23(14-6-19)33(41)42/h1-16H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKey
QSORRHRIOAUAMT-UHFFFAOYSA-N
Synonyms
3',6'-Dibromo-4',5'-bis(4-carboxyphenyl)-[1,1':2',1''-terphenyl]-4,4''-dicarboxylic acid
1,4-Dibromo-2,3,5,6-tetrakis(4-carboxyphenyl)benzene
4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid
YSWG396
C34H20Br2O8
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
30
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
171.42
TPSA
149.2
LogP / Solubility
WLOGP
8.67
MLOGP
7.69
XLogP3
7.9
Consensus LogP
8.09
Log S (ESOL)
-9.72
Class (ESOL)
Insoluble
Log S (Ali)
-11.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.93
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
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